(4Z)-4-(ethoxycarbonyl)-6,6,6-trifluoro-2-(phenylformamido)hex-4-enoic acid

• ChemBase ID: 281315
• Molecular Formular: C16H16F3NO5
• Molecular Mass: 359.2971496
• Monoisotopic Mass: 359.09805728
• SMILES: C(=C\C(F)(F)F)(\C(=O)OCC)/CC(NC(=O)c1ccccc1)C(=O)O
• Canonical SMILES: CCOC(=O)/C(=C\C(F)(F)F)/CC(C(=O)O)NC(=O)c1ccccc1
• InChI: InChI=1S/C16H16F3NO5/c1-2-25-15(24)11(9-16(17,18)19)8-12(14(22)23)20-13(21)10-6-4-3-5-7-10/h3-7,9,12H,2,8H2,1H3,(H,20,21)(H,22,23)/b11-9-
• InChIKey: YKMKJFBRMXJXGG-LUAWRHEFSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4Z)-4-(ethoxycarbonyl)-6,6,6-trifluoro-2-(phenylformamido)hex-4-enoic acid
• IUPAC Traditional name: (4Z)-4-(ethoxycarbonyl)-6,6,6-trifluoro-2-(phenylformamido)hex-4-enoic acid
• Synonyms: (4Z)-4-(ethoxycarbonyl)-6,6,6-trifluoro-2-(phenylformamido)hex-4-enoic acid

Database IDs

• MDL Number: MFCD11858153
• PubChem SID: 180666846
• PubChem CID: 43810994

CALCULATED PROPERTIES

• Acid pKa: 3.8557107
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0311456
• LogD (pH = 7.4): -0.55634946
• Log P: 2.679564
• Molar Refractivity: 81.9036 cm^3
• Polarizability: 30.307163 Å^3
• Polar Surface Area: 92.7 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.668

Product Information

• Purity: 95%